SCHEMBL12436396

COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc(-c2ccc(-c3ncc(-c4c[nH]c([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n4)cc3C)c(C)c2)c[nH]1)[C@@H](C)OC

nearest known ligand 0.32

Predicted protein targets (top 7)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	4/20	0.32

▸	CYP2C9	P11712	4/20	0.32

▸	NR1I2	O75469	2/20	0.32

▸	KCNH2	Q12809	2/20	0.32

▸	ABCB11	O95342	1/20	0.32

▸	OPRK1	P41145	1/20	0.32

▸	CYP1A2	P05177	1/20	0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compound	similarity	top predicted	shared targets
SCHEMBL12436783	0.94	CYP3A4 (0.38)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL12436929	0.81	CYP3A4 (0.35)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL17066336	0.81	CYP3A4 (0.44)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL17066337	0.81	CYP3A4 (0.39)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL17066300	0.80	CYP3A4 (0.45)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL12436925	0.80	PREP (0.36)	—
SCHEMBL17066342	0.80	CYP3A4 (0.42)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL12437632	0.79	CYP3A4 (0.35)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL12437414	0.78	NR1I2 (0.30)	CYP3A4CYP2C9NR1I2KCNH2ABCB11
SCHEMBL12436388	0.78	CYP3A4 (0.37)	CYP3A4CYP2C9NR1I2KCNH2ABCB11

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-2011091532-A1	HEPATITIS C INHIBITOR COMPOUNDS	BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE)	2011-08-04	—	—	WO	disclosed